3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one

C13H20FN3O2 — CID 131690229

IUPAC3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCO[C@H]1CCN(C(=O)CCF)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C13H20FN3O2/c1-16-9-10(8-15-16)7-11-12(19-2)4-6-17(11)13(18)3-5-14/h8-9,11-12H,3-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyYMHNRXUVSIEPMG-RYUDHWBXSA-N
MW269.32 g/mol
LogP0.94
Rot. Bonds5

About 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 131690229) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID131690229
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCO[C@H]1CCN(C(=O)CCF)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C13H20FN3O2/c1-16-9-10(8-15-16)7-11-12(19-2)4-6-17(11)13(18)3-5-14/h8-9,11-12H,3-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyYMHNRXUVSIEPMG-RYUDHWBXSA-N
XLogP0.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 131690229) is 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one is CO[C@H]1CCN(C(=O)CCF)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YMHNRXUVSIEPMG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-16-9-10(8-15-16)7-11-12(19-2)4-6-17(11)13(18)3-5-14/h8-9,11-12H,3-7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 269.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 131690229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).